NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
522334 |
2l59   |
17268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l59
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.202
_Stereo_assign_list.Total_e_high_states 1.699
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 5 GLU QB 88 no 100.0 0.0 0.000 0.025 0.025 4 4 no 0.123 0 0
1 5 GLU QG 70 no 100.0 0.0 0.000 0.026 0.026 6 4 no 0.140 0 0
1 6 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 12 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 14 ASP QB 63 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.165 0 0
1 16 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 35 20 no 0.000 0 0
1 22 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 22 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 53 no 0.0 0.0 0.000 0.007 0.007 8 2 no 0.148 0 0
1 25 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.035 0 0
1 26 LYS QD 69 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.123 0 0
1 27 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.061 0 0
1 27 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 15 10 no 0.000 0 0
1 29 LEU QB 56 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.192 0 0
1 30 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0
1 31 ASP QB 23 no 70.0 99.1 0.326 0.329 0.003 13 8 no 0.110 0 0
1 32 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 33 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 36 TRP QB 89 no 100.0 100.0 1.091 1.091 0.000 3 0 no 0.000 0 0
1 37 CYS QB 41 no 100.0 15.7 0.000 0.000 0.000 10 4 no 0.022 0 0
1 39 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.022 0 0
1 41 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 42 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 40 32 no 0.000 0 0
1 47 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 48 GLU QB 50 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.132 0 0
1 49 GLU QB 8 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 49 GLU QG 19 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.086 0 0
1 53 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 GLU QG 14 no 100.0 0.0 0.000 0.013 0.013 16 4 no 0.197 0 0
1 54 ARG QB 24 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.067 0 0
1 54 ARG QG 13 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.057 0 0
1 57 ASP QB 16 no 100.0 0.0 0.000 0.002 0.002 16 12 no 0.065 0 0
1 58 LEU QB 45 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.065 0 0
1 60 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 62 LYS QD 60 no 0.0 0.0 0.000 0.000 0.000 8 8 no 0.016 0 0
1 63 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 64 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 65 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.004 0 0
1 66 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 81 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.051 0 0
1 70 GLU QG 54 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.051 0 0
1 73 ARG QG 75 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
1 74 ASN QB 34 no 100.0 0.0 0.000 0.029 0.029 10 0 no 0.249 0 0
1 75 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 GLN QB 71 no 45.0 99.6 0.060 0.060 0.000 5 4 no 0.038 0 0
1 76 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 77 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.000 0 0
1 78 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 86 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 87 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLY QA 21 no 100.0 0.0 0.000 0.004 0.004 14 12 no 0.091 0 0
1 90 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 93 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.053 0 0
1 94 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 96 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 99 LYS QD 33 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.169 0 0
1 100 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 101 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 101 LYS QD 20 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 101 LYS QE 11 no 0.0 0.0 0.000 0.002 0.002 20 12 no 0.152 0 0
1 101 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 104 LEU QB 26 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.159 0 0
1 104 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 105 LEU QB 35 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.163 0 0
1 105 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 107 GLU QB 15 no 100.0 26.5 0.004 0.016 0.012 16 10 no 0.147 0 0
1 107 GLU QG 3 no 100.0 14.8 0.003 0.019 0.016 32 19 no 0.159 0 0
1 108 LEU QB 12 no 0.0 0.0 0.000 0.007 0.007 18 12 no 0.163 0 0
1 108 LEU QD 32 no 25.0 99.9 0.013 0.013 0.000 11 4 no 0.013 0 0
1 111 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 114 ASN QB 64 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.143 0 0
1 115 LEU QB 77 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.143 0 0
stop_
save_
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